ChemSpider 2D Image | N-(3-Cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)bicyclo[2.2.1]heptane-2-carboxamide | C19H24N2OS

N-(3-Cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)bicyclo[2.2.1]heptane-2-carboxamide

  • Molecular FormulaC19H24N2OS
  • Average mass328.472 Da
  • Monoisotopic mass328.160919 Da
  • ChemSpider ID491826

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bicyclo[2.2.1]heptane-2-carboxamide, N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thien-2-yl)- [ACD/Index Name]
N-(3-Cyan-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)bicyclo[2.2.1]heptan-2-carboxamid [German] [ACD/IUPAC Name]
N-(3-Cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)bicyclo[2.2.1]heptane-2-carboxamide [ACD/IUPAC Name]
N-(3-Cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophén-2-yl)bicyclo[2.2.1]heptane-2-carboxamide [French] [ACD/IUPAC Name]
470472-46-9 [RN]
AC1LBX1W
AGN-PC-00I11Y
AKOS003256754
AKOS022167460
bicyclo[2.2.1]hept-2-yl-N-(3-cyano(4,5,6,7,8,9-hexahydrocycloocta[1,2-d]thiophen-2-yl))carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12101063 [DBID]
BIM-0028327.P001 [DBID]
CBMicro_028345 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 562.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 293.8±30.1 °C
Index of Refraction: 1.601
Molar Refractivity: 91.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2784.44
ACD/KOC (pH 5.5): 10170.41
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2784.43
ACD/KOC (pH 7.4): 10170.40
Polar Surface Area: 81 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 55.7±5.0 dyne/cm
Molar Volume: 268.1±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-010  (Modified Grain method)
    Subcooled liquid VP: 1.74E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.02673
       log Kow used: 6.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13948 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.571E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.12  (KowWin est)
  Log Kaw used:  -8.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.749
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2177
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1870  (months      )
   Biowin4 (Primary Survey Model) :   3.3770  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0170
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8171
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.32E-006 Pa (1.74E-008 mm Hg)
  Log Koa (Koawin est  ): 14.749
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29 
       Octanol/air (Koa) model:  138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.2202 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.412 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.991E+004
      Log Koc:  4.299 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.015 (BCF = 1.035e+004)
       log Kow used: 6.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.845E+007  hours   (7.689E+005 days)
    Half-Life from Model Lake : 2.013E+008  hours   (8.388E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.60  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.83  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00858         4.82         1000       
   Water     2.22            1.44e+003    1000       
   Soil      46.6            2.88e+003    1000       
   Sediment  51.2            1.3e+004     0          
     Persistence Time: 5.11e+003 hr

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